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Manu 2015-06-29 11:15:47 +02:00
parent 89f5d5db44
commit e89191d815
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plugins/Full_CI/full_ci_no_skip.irp.f
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@ -76,6 +76,7 @@ program full_ci
call diagonalize_CI call diagonalize_CI
if(do_pt2_end)then if(do_pt2_end)then
print*,'Last iteration only to compute the PT2' print*,'Last iteration only to compute the PT2'
! print*,'The thres'
threshold_selectors = 1.d0 threshold_selectors = 1.d0
threshold_generators = 0.999d0 threshold_generators = 0.999d0
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st) call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)